1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one

C12H22N2O — CID 71286356

IUPAC1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one
SMILESCCCNCCC(=O)N1CC=C(C)CC1
InChIInChI=1S/C12H22N2O/c1-3-7-13-8-4-12(15)14-9-5-11(2)6-10-14/h5,13H,3-4,6-10H2,1-2H3
InChIKeyZGZMMXJWSGBQQP-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.55
Rot. Bonds5

About 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one

1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one (PubChem CID 71286356) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one
PubChem CID71286356
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one
SMILESCCCNCCC(=O)N1CC=C(C)CC1
InChIInChI=1S/C12H22N2O/c1-3-7-13-8-4-12(15)14-9-5-11(2)6-10-14/h5,13H,3-4,6-10H2,1-2H3
InChIKeyZGZMMXJWSGBQQP-UHFFFAOYSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one?
The IUPAC name of 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one (CID 71286356) is 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one.
What is the SMILES notation for 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one?
The canonical SMILES for 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one is CCCNCCC(=O)N1CC=C(C)CC1.
What is the InChIKey of 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one?
The InChIKey is ZGZMMXJWSGBQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-3-7-13-8-4-12(15)14-9-5-11(2)6-10-14/h5,13H,3-4,6-10H2,1-2H3.
What are the key properties of 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one?
1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-(propylamino)propan-1-one is sourced from PubChem (CID 71286356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).